CONFLIST HEA        HEABK HEA01 HEA+1 

NATOM    HEABK      0
NATOM    HEA01      72
NATOM    HEA+1      72

IATOM    HEA01 aCB  0
IATOM    HEA01 1HB  1
IATOM    HEA01 2HB  2
IATOM    HEA01 aCG  3
IATOM    HEA01 aND1 4
IATOM    HEA01 aHD1 5
IATOM    HEA01 aCE1 6
IATOM    HEA01 aHE1 7
IATOM    HEA01 aNE2 8
IATOM    HEA01 aCD2 9
IATOM    HEA01 aHD2 10
IATOM    HEA01 bCB  11
IATOM    HEA01 3HB  12
IATOM    HEA01 4HB  13
IATOM    HEA01 bCG  14
IATOM    HEA01 bND1 15
IATOM    HEA01 bHD1 16
IATOM    HEA01 bCE1 17
IATOM    HEA01 bHE1 18
IATOM    HEA01 bNE2 19
IATOM    HEA01 bCD2 20
IATOM    HEA01 bHD2 21
IATOM    HEA01 FE   22
IATOM    HEA01  CHA 23
IATOM    HEA01  CHB 24
IATOM    HEA01  CHC 25
IATOM    HEA01  CHD 26
IATOM    HEA01  N A 27
IATOM    HEA01  C1A 28
IATOM    HEA01  C2A 29
IATOM    HEA01  C3A 30
IATOM    HEA01  C4A 31
IATOM    HEA01  CMA 32
IATOM    HEA01  OMA 33
IATOM    HEA01  N B 34
IATOM    HEA01  C1B 35
IATOM    HEA01  C2B 36
IATOM    HEA01  C3B 37
IATOM    HEA01  C4B 38
IATOM    HEA01  CMB 39
IATOM    HEA01  N C 40
IATOM    HEA01  C1C 41
IATOM    HEA01  C2C 42
IATOM    HEA01  C3C 43
IATOM    HEA01  C4C 44
IATOM    HEA01  CMC 45
IATOM    HEA01  CAC 46
IATOM    HEA01  CBC 47
IATOM    HEA01  N D 48
IATOM    HEA01  C1D 49
IATOM    HEA01  C2D 50
IATOM    HEA01  C3D 51
IATOM    HEA01  C4D 52
IATOM    HEA01  CMD 53
IATOM    HEA01  HHA 54
IATOM    HEA01  HHB 55
IATOM    HEA01  HHC 56
IATOM    HEA01  HHD 57
IATOM    HEA01  HMA 58
IATOM    HEA01 1HMB 59
IATOM    HEA01 2HMB 60
IATOM    HEA01 3HMB 61
IATOM    HEA01 1HMC 62
IATOM    HEA01 2HMC 63
IATOM    HEA01 3HMC 64
IATOM    HEA01  HAC 65
IATOM    HEA01 1HBC 66
IATOM    HEA01 2HBC 67
IATOM    HEA01 3HBC 68
IATOM    HEA01 1HMD 69
IATOM    HEA01 2HMD 70
IATOM    HEA01 3HMD 71
IATOM    HEA+1 aCB  0
IATOM    HEA+1 1HB  1
IATOM    HEA+1 2HB  2
IATOM    HEA+1 aCG  3
IATOM    HEA+1 aND1 4
IATOM    HEA+1 aHD1 5
IATOM    HEA+1 aCE1 6
IATOM    HEA+1 aHE1 7
IATOM    HEA+1 aNE2 8
IATOM    HEA+1 aCD2 9
IATOM    HEA+1 aHD2 10
IATOM    HEA+1 bCB  11
IATOM    HEA+1 3HB  12
IATOM    HEA+1 4HB  13
IATOM    HEA+1 bCG  14
IATOM    HEA+1 bND1 15
IATOM    HEA+1 bHD1 16
IATOM    HEA+1 bCE1 17
IATOM    HEA+1 bHE1 18
IATOM    HEA+1 bNE2 19
IATOM    HEA+1 bCD2 20
IATOM    HEA+1 bHD2 21
IATOM    HEA+1 FE   22
IATOM    HEA+1  CHA 23
IATOM    HEA+1  CHB 24
IATOM    HEA+1  CHC 25
IATOM    HEA+1  CHD 26
IATOM    HEA+1  N A 27
IATOM    HEA+1  C1A 28
IATOM    HEA+1  C2A 29
IATOM    HEA+1  C3A 30
IATOM    HEA+1  C4A 31
IATOM    HEA+1  CMA 32
IATOM    HEA+1  OMA 33
IATOM    HEA+1  N B 34
IATOM    HEA+1  C1B 35
IATOM    HEA+1  C2B 36
IATOM    HEA+1  C3B 37
IATOM    HEA+1  C4B 38
IATOM    HEA+1  CMB 39
IATOM    HEA+1  N C 40
IATOM    HEA+1  C1C 41
IATOM    HEA+1  C2C 42
IATOM    HEA+1  C3C 43
IATOM    HEA+1  C4C 44
IATOM    HEA+1  CMC 45
IATOM    HEA+1  CAC 46
IATOM    HEA+1  CBC 47
IATOM    HEA+1  N D 48
IATOM    HEA+1  C1D 49
IATOM    HEA+1  C2D 50
IATOM    HEA+1  C3D 51
IATOM    HEA+1  C4D 52
IATOM    HEA+1  CMD 53
IATOM    HEA+1  HHA 54
IATOM    HEA+1  HHB 55
IATOM    HEA+1  HHC 56
IATOM    HEA+1  HHD 57
IATOM    HEA+1  HMA 58
IATOM    HEA+1 1HMB 59
IATOM    HEA+1 2HMB 60
IATOM    HEA+1 3HMB 61
IATOM    HEA+1 1HMC 62
IATOM    HEA+1 2HMC 63
IATOM    HEA+1 3HMC 64
IATOM    HEA+1  HAC 65
IATOM    HEA+1 1HBC 66
IATOM    HEA+1 2HBC 67
IATOM    HEA+1 3HBC 68
IATOM    HEA+1 1HMD 69
IATOM    HEA+1 2HMD 70
IATOM    HEA+1 3HMD 71

ATOMNAME HEA01    0 aCB 
ATOMNAME HEA01    1 1HB 
ATOMNAME HEA01    2 2HB 
ATOMNAME HEA01    3 aCG 
ATOMNAME HEA01    4 aND1
ATOMNAME HEA01    5 aHD1
ATOMNAME HEA01    6 aCE1
ATOMNAME HEA01    7 aHE1
ATOMNAME HEA01    8 aNE2
ATOMNAME HEA01    9 aCD2
ATOMNAME HEA01   10 aHD2
ATOMNAME HEA01   11 bCB 
ATOMNAME HEA01   12 3HB 
ATOMNAME HEA01   13 4HB 
ATOMNAME HEA01   14 bCG 
ATOMNAME HEA01   15 bND1
ATOMNAME HEA01   16 bHD1
ATOMNAME HEA01   17 bCE1
ATOMNAME HEA01   18 bHE1
ATOMNAME HEA01   19 bNE2
ATOMNAME HEA01   20 bCD2
ATOMNAME HEA01   21 bHD2
ATOMNAME HEA01   22 FE  
ATOMNAME HEA01   23  CHA
ATOMNAME HEA01   24  CHB
ATOMNAME HEA01   25  CHC
ATOMNAME HEA01   26  CHD
ATOMNAME HEA01   27  N A
ATOMNAME HEA01   28  C1A
ATOMNAME HEA01   29  C2A
ATOMNAME HEA01   30  C3A
ATOMNAME HEA01   31  C4A
ATOMNAME HEA01   32  CMA
ATOMNAME HEA01   33  OMA
ATOMNAME HEA01   34  N B
ATOMNAME HEA01   35  C1B
ATOMNAME HEA01   36  C2B
ATOMNAME HEA01   37  C3B
ATOMNAME HEA01   38  C4B
ATOMNAME HEA01   39  CMB
ATOMNAME HEA01   40  N C
ATOMNAME HEA01   41  C1C
ATOMNAME HEA01   42  C2C
ATOMNAME HEA01   43  C3C
ATOMNAME HEA01   44  C4C
ATOMNAME HEA01   45  CMC
ATOMNAME HEA01   46  CAC
ATOMNAME HEA01   47  CBC
ATOMNAME HEA01   48  N D
ATOMNAME HEA01   49  C1D
ATOMNAME HEA01   50  C2D
ATOMNAME HEA01   51  C3D
ATOMNAME HEA01   52  C4D
ATOMNAME HEA01   53  CMD
ATOMNAME HEA01   54  HHA
ATOMNAME HEA01   55  HHB
ATOMNAME HEA01   56  HHC
ATOMNAME HEA01   57  HHD
ATOMNAME HEA01   58  HMA
ATOMNAME HEA01   59 1HMB
ATOMNAME HEA01   60 2HMB
ATOMNAME HEA01   61 3HMB
ATOMNAME HEA01   62 1HMC
ATOMNAME HEA01   63 2HMC
ATOMNAME HEA01   64 3HMC
ATOMNAME HEA01   65  HAC
ATOMNAME HEA01   66 1HBC
ATOMNAME HEA01   67 2HBC
ATOMNAME HEA01   68 3HBC
ATOMNAME HEA01   69 1HMD
ATOMNAME HEA01   70 2HMD
ATOMNAME HEA01   71 3HMD
ATOMNAME HEA+1    0 aCB 
ATOMNAME HEA+1    1 1HB 
ATOMNAME HEA+1    2 2HB 
ATOMNAME HEA+1    3 aCG 
ATOMNAME HEA+1    4 aND1
ATOMNAME HEA+1    5 aHD1
ATOMNAME HEA+1    6 aCE1
ATOMNAME HEA+1    7 aHE1
ATOMNAME HEA+1    8 aNE2
ATOMNAME HEA+1    9 aCD2
ATOMNAME HEA+1   10 aHD2
ATOMNAME HEA+1   11 bCB 
ATOMNAME HEA+1   12 3HB 
ATOMNAME HEA+1   13 4HB 
ATOMNAME HEA+1   14 bCG 
ATOMNAME HEA+1   15 bND1
ATOMNAME HEA+1   16 bHD1
ATOMNAME HEA+1   17 bCE1
ATOMNAME HEA+1   18 bHE1
ATOMNAME HEA+1   19 bNE2
ATOMNAME HEA+1   20 bCD2
ATOMNAME HEA+1   21 bHD2
ATOMNAME HEA+1   22 FE  
ATOMNAME HEA+1   23  CHA
ATOMNAME HEA+1   24  CHB
ATOMNAME HEA+1   25  CHC
ATOMNAME HEA+1   26  CHD
ATOMNAME HEA+1   27  N A
ATOMNAME HEA+1   28  C1A
ATOMNAME HEA+1   29  C2A
ATOMNAME HEA+1   30  C3A
ATOMNAME HEA+1   31  C4A
ATOMNAME HEA+1   32  CMA
ATOMNAME HEA+1   33  OMA
ATOMNAME HEA+1   34  N B
ATOMNAME HEA+1   35  C1B
ATOMNAME HEA+1   36  C2B
ATOMNAME HEA+1   37  C3B
ATOMNAME HEA+1   38  C4B
ATOMNAME HEA+1   39  CMB
ATOMNAME HEA+1   40  N C
ATOMNAME HEA+1   41  C1C
ATOMNAME HEA+1   42  C2C
ATOMNAME HEA+1   43  C3C
ATOMNAME HEA+1   44  C4C
ATOMNAME HEA+1   45  CMC
ATOMNAME HEA+1   46  CAC
ATOMNAME HEA+1   47  CBC
ATOMNAME HEA+1   48  N D
ATOMNAME HEA+1   49  C1D
ATOMNAME HEA+1   50  C2D
ATOMNAME HEA+1   51  C3D
ATOMNAME HEA+1   52  C4D
ATOMNAME HEA+1   53  CMD
ATOMNAME HEA+1   54  HHA
ATOMNAME HEA+1   55  HHB
ATOMNAME HEA+1   56  HHC
ATOMNAME HEA+1   57  HHD
ATOMNAME HEA+1   58  HMA
ATOMNAME HEA+1   59 1HMB
ATOMNAME HEA+1   60 2HMB
ATOMNAME HEA+1   61 3HMB
ATOMNAME HEA+1   62 1HMC
ATOMNAME HEA+1   63 2HMC
ATOMNAME HEA+1   64 3HMC
ATOMNAME HEA+1   65  HAC
ATOMNAME HEA+1   66 1HBC
ATOMNAME HEA+1   67 2HBC
ATOMNAME HEA+1   68 3HBC
ATOMNAME HEA+1   69 1HMD
ATOMNAME HEA+1   70 2HMD
ATOMNAME HEA+1   71 3HMD



















#1.Basic Conformer Information: name, pka, em, rxn. 
# THIS SECTION IS TO BE CALIBRATED !!!
#23456789A123456789B123456789C
PROTON   HEA01      0
PKA      HEA01      0.0
ELECTRON HEA01      0
EM       HEA01      0.0
RXN      HEA01      -7.76 # 1/2 of existing value

PROTON   HEA+1      0
PKA      HEA+1      0.0
ELECTRON HEA+1      -1
EM       HEA+1      -120.
RXN      HEA+1      -9.84 # 1/2 of existing value

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
CONNECT  HEA01 aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  HEA01 1HB  s         0    aCB
CONNECT  HEA01 2HB  s         0    aCB
CONNECT  HEA01 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HEA01 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HEA01 aHD1 s         0    aND1
CONNECT  HEA01 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HEA01 aHE1 s         0    aCE1
CONNECT  HEA01 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HEA01 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HEA01 aHD2 s         0    aCD2

CONNECT  HEA01 bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  HEA01 3HB  s         0    bCB
CONNECT  HEA01 4HB  s         0    bCB
CONNECT  HEA01 bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  HEA01 bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  HEA01 bHD1 s         0    bND1
CONNECT  HEA01 bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  HEA01 bHE1 s         0    bCE1
CONNECT  HEA01 bNE2 sp2       0    bCE1 0    bCD2 0    FE
CONNECT  HEA01 bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  HEA01 bHD2 s         0    bCD2

CONNECT  HEA01 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bNE2
CONNECT  HEA01  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HEA01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HEA01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HEA01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HEA01  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HEA01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HEA01  C2A sp2       0     C1A 0     C3A LIG   CAA
CONNECT  HEA01  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HEA01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HEA01  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HEA01  OMA sp2       0     CMA
CONNECT  HEA01  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HEA01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HEA01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HEA01  C3B sp2       0     C2B LIG   C11 0     C4B
CONNECT  HEA01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HEA01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HEA01  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HEA01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HEA01  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HEA01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HEA01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HEA01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HEA01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HEA01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HEA01  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HEA01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HEA01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HEA01  C3D sp2       0     C2D 0     C4D LIG   CAD
CONNECT  HEA01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HEA01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HEA01  HHA s         0     CHA
CONNECT  HEA01  HHB s         0     CHB
CONNECT  HEA01  HHC s         0     CHC
CONNECT  HEA01  HHD s         0     CHD
CONNECT  HEA01  HMA s         0     CMA
CONNECT  HEA01 1HMB s         0     CMB
CONNECT  HEA01 2HMB s         0     CMB
CONNECT  HEA01 3HMB s         0     CMB
CONNECT  HEA01 1HMC s         0     CMC
CONNECT  HEA01 2HMC s         0     CMC
CONNECT  HEA01 3HMC s         0     CMC
CONNECT  HEA01  HAC s         0     CAC
CONNECT  HEA01 1HBC s         0     CBC
CONNECT  HEA01 2HBC s         0     CBC
CONNECT  HEA01 3HBC s         0     CBC
CONNECT  HEA01 1HMD s         0     CMD
CONNECT  HEA01 2HMD s         0     CMD
CONNECT  HEA01 3HMD s         0     CMD

CONNECT  HEA+1 aCB  sp3       0    aCG  0    1HB  0    2HB  LIG   CA
CONNECT  HEA+1 1HB  s         0    aCB
CONNECT  HEA+1 2HB  s         0    aCB
CONNECT  HEA+1 aCG  sp2       0    aCB  0    aND1 0    aCD2
CONNECT  HEA+1 aND1 sp2       0    aCG  0    aCE1 0    aHD1
CONNECT  HEA+1 aHD1 s         0    aND1
CONNECT  HEA+1 aCE1 sp2       0    aND1 0    aNE2 0    aHE1
CONNECT  HEA+1 aHE1 s         0    aCE1
CONNECT  HEA+1 aNE2 sp2       0    aCE1 0    aCD2 0    FE
CONNECT  HEA+1 aCD2 sp2       0    aNE2 0    aCG  0    aHD2
CONNECT  HEA+1 aHD2 s         0    aCD2

CONNECT  HEA+1 bCB  sp3       0    bCG  0    3HB  0    4HB  LIG   CA
CONNECT  HEA+1 3HB  s         0    bCB
CONNECT  HEA+1 4HB  s         0    bCB
CONNECT  HEA+1 bCG  sp2       0    bCB  0    bND1 0    bCD2
CONNECT  HEA+1 bND1 sp2       0    bCG  0    bCE1 0    bHD1
CONNECT  HEA+1 bHD1 s         0    bND1
CONNECT  HEA+1 bCE1 sp2       0    bND1 0    bNE2 0    bHE1
CONNECT  HEA+1 bHE1 s         0    bCE1
CONNECT  HEA+1 bNE2 sp2       0    bCE1 0    bCD2 0    FE
CONNECT  HEA+1 bCD2 sp2       0    bNE2 0    bCG  0    bHD2
CONNECT  HEA+1 bHD2 s         0    bCD2

CONNECT  HEA+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D 0    aNE2 0    bNE2
CONNECT  HEA+1  CHA sp2       0     C4D 0     C1A 0     HHA
CONNECT  HEA+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HEA+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HEA+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HEA+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HEA+1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  HEA+1  C2A sp2       0     C1A 0     C3A LIG   CAA
CONNECT  HEA+1  C3A sp2       0     C2A 0     CMA 0     C4A
CONNECT  HEA+1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  HEA+1  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HEA+1  OMA sp2       0     CMA
CONNECT  HEA+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HEA+1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  HEA+1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  HEA+1  C3B sp2       0     C2B LIG   C11 0     C4B
CONNECT  HEA+1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  HEA+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HEA+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HEA+1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  HEA+1  C2C sp2       0     C1C 0     CMC 0     C3C
CONNECT  HEA+1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  HEA+1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  HEA+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HEA+1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HEA+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HEA+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HEA+1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  HEA+1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  HEA+1  C3D sp2       0     C2D 0     C4D LIG   CAD
CONNECT  HEA+1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  HEA+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HEA+1  HHA s         0     CHA
CONNECT  HEA+1  HHB s         0     CHB
CONNECT  HEA+1  HHC s         0     CHC
CONNECT  HEA+1  HHD s         0     CHD
CONNECT  HEA+1  HMA s         0     CMA
CONNECT  HEA+1 1HMB s         0     CMB
CONNECT  HEA+1 2HMB s         0     CMB
CONNECT  HEA+1 3HMB s         0     CMB
CONNECT  HEA+1 1HMC s         0     CMC
CONNECT  HEA+1 2HMC s         0     CMC
CONNECT  HEA+1 3HMC s         0     CMC
CONNECT  HEA+1  HAC s         0     CAC
CONNECT  HEA+1 1HBC s         0     CBC
CONNECT  HEA+1 2HBC s         0     CBC
CONNECT  HEA+1 3HBC s         0     CBC
CONNECT  HEA+1 1HMD s         0     CMD
CONNECT  HEA+1 2HMD s         0     CMD
CONNECT  HEA+1 3HMD s         0     CMD

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HEA   FE   1.45
RADIUS   HEA    CHA 1.80
RADIUS   HEA    CHB 1.80
RADIUS   HEA    CHC 1.80
RADIUS   HEA    CHD 1.80
RADIUS   HEA    N A 1.50
RADIUS   HEA    C1A 1.80
RADIUS   HEA    C2A 1.80
RADIUS   HEA    C3A 1.80
RADIUS   HEA    C4A 1.80
RADIUS   HEA    CMA 1.80
RADIUS   HEA    OMA 1.40
RADIUS   HEA    N B 1.50
RADIUS   HEA    C1B 1.80
RADIUS   HEA    C2B 1.80
RADIUS   HEA    C3B 1.80
RADIUS   HEA    C4B 1.80
RADIUS   HEA    CMB 1.80
RADIUS   HEA    N C 1.50
RADIUS   HEA    C1C 1.80
RADIUS   HEA    C2C 1.80
RADIUS   HEA    C3C 1.80
RADIUS   HEA    C4C 1.80
RADIUS   HEA    CMC 1.80
RADIUS   HEA    N D 1.50
RADIUS   HEA    C1D 1.80
RADIUS   HEA    C2D 1.80
RADIUS   HEA    C3D 1.80
RADIUS   HEA    C4D 1.80
RADIUS   HEA    CMD 1.80
RADIUS   HEA    CAC 1.70
RADIUS   HEA    CBC 1.70
RADIUS   HEA    HHA 1.00
RADIUS   HEA    HHB 1.00
RADIUS   HEA    HHC 1.00
RADIUS   HEA    HHD 1.00
RADIUS   HEA    HMA 1.00
RADIUS   HEA   1HMB 1.00
RADIUS   HEA   2HMB 1.00
RADIUS   HEA   3HMB 1.00
RADIUS   HEA   1HMC 1.00
RADIUS   HEA   2HMC 1.00
RADIUS   HEA   3HMC 1.00
RADIUS   HEA    HAC 1.00
RADIUS   HEA   1HBC 1.00
RADIUS   HEA   2HBC 1.00
RADIUS   HEA   3HBC 1.00
RADIUS   HEA   1HMD 1.00
RADIUS   HEA   2HMD 1.00
RADIUS   HEA   3HMD 1.00
RADIUS   HEA   aCB  2.00
RADIUS   HEA   1HB  1.00
RADIUS   HEA   2HB  1.00
RADIUS   HEA   aCG  1.70
RADIUS   HEA   aND1 1.50
RADIUS   HEA   aHD1 1.00
RADIUS   HEA   aCE1 1.70
RADIUS   HEA   aHE1 1.00
RADIUS   HEA   aNE2 1.50
RADIUS   HEA   aCD2 1.70
RADIUS   HEA   aHD2 1.00
RADIUS   HEA   bCB  2.00
RADIUS   HEA   3HB  1.00
RADIUS   HEA   4HB  1.00
RADIUS   HEA   bCG  1.70
RADIUS   HEA   bND1 1.50
RADIUS   HEA   bHD1 1.00
RADIUS   HEA   bCE1 1.70
RADIUS   HEA   bHE1 1.00
RADIUS   HEA   bNE2 1.50
RADIUS   HEA   bCD2 1.70
RADIUS   HEA   bHD2 1.00

CHARGE   HEA01 aCB   -0.065 
CHARGE   HEA01 1HB    0.150
CHARGE   HEA01 2HB    0.150
CHARGE   HEA01 aCG   -0.283
CHARGE   HEA01 aND1  -0.510
CHARGE   HEA01 aHD1   0.392
CHARGE   HEA01 aCE1   0.098
CHARGE   HEA01 aHE1   0.267
CHARGE   HEA01 aNE2  -0.304
CHARGE   HEA01 aCD2  -0.008
CHARGE   HEA01 aHD2   0.241
CHARGE   HEA01 bCB   -0.065
CHARGE   HEA01 3HB    0.150
CHARGE   HEA01 4HB    0.150
CHARGE   HEA01 bCG   -0.276
CHARGE   HEA01 bND1  -0.517
CHARGE   HEA01 bHD1   0.392
CHARGE   HEA01 bCE1   0.124
CHARGE   HEA01 bHE1   0.261
CHARGE   HEA01 bNE2  -0.325
CHARGE   HEA01 bCD2  -0.029
CHARGE   HEA01 bHD2   0.242
CHARGE   HEA01 FE     1.059
CHARGE   HEA01  CHA  -0.641
CHARGE   HEA01  CHB  -0.526
CHARGE   HEA01  CHC  -0.602
CHARGE   HEA01  CHD  -0.544
CHARGE   HEA01  N A  -0.595
CHARGE   HEA01  C1A   0.481
CHARGE   HEA01  C2A  -0.280
CHARGE   HEA01  C3A   0.061
CHARGE   HEA01  C4A   0.448
CHARGE   HEA01  CMA   0.006
CHARGE   HEA01  N B  -0.628
CHARGE   HEA01  C1B   0.478
CHARGE   HEA01  C2B  -0.385
CHARGE   HEA01  C3B  -0.172
CHARGE   HEA01  C4B   0.520
CHARGE   HEA01  CMB  -0.224
CHARGE   HEA01  N C  -0.631
CHARGE   HEA01  C1C   0.475
CHARGE   HEA01  C2C  -0.406
CHARGE   HEA01  C3C  -0.398
CHARGE   HEA01  C4C   0.496
CHARGE   HEA01  CMC  -0.224
CHARGE   HEA01  CAC  -0.176
CHARGE   HEA01  CBC  -0.200
CHARGE   HEA01  N D  -0.611
CHARGE   HEA01  C1D   0.525
CHARGE   HEA01  C2D  -0.411
CHARGE   HEA01  C3D  -0.189
CHARGE   HEA01  C4D   0.553
CHARGE   HEA01  CMD  -0.226
CHARGE   HEA01  HHA   0.243
CHARGE   HEA01  HHB   0.301
CHARGE   HEA01  HHC   0.237
CHARGE   HEA01  HHD   0.228
CHARGE   HEA01  HMA   0.183
CHARGE   HEA01 1HMB   0.150
CHARGE   HEA01 2HMB   0.150
CHARGE   HEA01 3HMB   0.150
CHARGE   HEA01 1HMC   0.150
CHARGE   HEA01 2HMC   0.150
CHARGE   HEA01 3HMC   0.150
CHARGE   HEA01  HAC   0.150
CHARGE   HEA01 1HBC   0.150
CHARGE   HEA01 2HBC   0.150
CHARGE   HEA01 3HBC   0.150
CHARGE   HEA01 1HMD   0.150
CHARGE   HEA01 2HMD   0.150
CHARGE   HEA01 3HMD   0.150
CHARGE   HEA01  OMA  -0.410

CHARGE   HEA+1 aCB   -0.044
CHARGE   HEA+1 1HB    0.150
CHARGE   HEA+1 2HB    0.150
CHARGE   HEA+1 aCG   -0.251
CHARGE   HEA+1 aND1  -0.505
CHARGE   HEA+1 aHD1   0.414
CHARGE   HEA+1 aCE1   0.105
CHARGE   HEA+1 aHE1   0.256
CHARGE   HEA+1 aNE2  -0.333
CHARGE   HEA+1 aCD2  -0.011
CHARGE   HEA+1 aHD2   0.238
CHARGE   HEA+1 bCB   -0.045
CHARGE   HEA+1 3HB    0.150
CHARGE   HEA+1 4HB    0.150
CHARGE   HEA+1 bCG   -0.242
CHARGE   HEA+1 bND1  -0.513
CHARGE   HEA+1 bHD1   0.416
CHARGE   HEA+1 bCE1   0.132
CHARGE   HEA+1 bHE1   0.255
CHARGE   HEA+1 bNE2  -0.352
CHARGE   HEA+1 bCD2  -0.042
CHARGE   HEA+1 bHD2   0.239
CHARGE   HEA+1 FE     1.022
CHARGE   HEA+1  CHA  -0.510
CHARGE   HEA+1  CHB  -0.452
CHARGE   HEA+1  CHC  -0.497
CHARGE   HEA+1  CHD  -0.417
CHARGE   HEA+1  N A  -0.518
CHARGE   HEA+1  C1A   0.431
CHARGE   HEA+1  C2A  -0.219
CHARGE   HEA+1  C3A   0.061
CHARGE   HEA+1  C4A   0.438
CHARGE   HEA+1  CMA   0.018
CHARGE   HEA+1  N B  -0.549
CHARGE   HEA+1  C1B   0.466
CHARGE   HEA+1  C2B  -0.358
CHARGE   HEA+1  C3B  -0.119
CHARGE   HEA+1  C4B   0.504
CHARGE   HEA+1  CMB  -0.197
CHARGE   HEA+1  N C  -0.561
CHARGE   HEA+1  C1C   0.457
CHARGE   HEA+1  C2C  -0.395
CHARGE   HEA+1  C3C  -0.356
CHARGE   HEA+1  C4C   0.450
CHARGE   HEA+1  CMC  -0.202
CHARGE   HEA+1  CAC  -0.153
CHARGE   HEA+1  CBC  -0.200
CHARGE   HEA+1  N D  -0.543
CHARGE   HEA+1  C1D   0.474
CHARGE   HEA+1  C2D  -0.395
CHARGE   HEA+1  C3D  -0.153
CHARGE   HEA+1  C4D   0.499
CHARGE   HEA+1  CMD  -0.209
CHARGE   HEA+1  HHA   0.266
CHARGE   HEA+1  HHB   0.322
CHARGE   HEA+1  HHC   0.262
CHARGE   HEA+1  HHD   0.254
CHARGE   HEA+1  HMA   0.203
CHARGE   HEA+1 1HMB   0.150
CHARGE   HEA+1 2HMB   0.150
CHARGE   HEA+1 3HMB   0.150
CHARGE   HEA+1 1HMC   0.150
CHARGE   HEA+1 2HMC   0.150
CHARGE   HEA+1 3HMC   0.150
CHARGE   HEA+1  HAC   0.150
CHARGE   HEA+1 1HBC   0.150
CHARGE   HEA+1 2HBC   0.150
CHARGE   HEA+1 3HBC   0.150
CHARGE   HEA+1 1HMD   0.150
CHARGE   HEA+1 2HMD   0.150
CHARGE   HEA+1 3HMD   0.150
CHARGE   HEA+1  OMA  -0.391

